1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide

C27H34F3N5O5S — CID 25204295

IUPAC1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide
SMILESN#Cc1cc(C(=O)CCC(F)(F)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)CC2CCCC2)CC1
InChIInChI=1S/C27H34F3N5O5S/c28-27(29,30)10-7-23(36)21-14-20(15-31)25(32-22(21)16-35-11-3-6-24(35)37)34-12-8-19(9-13-34)26(38)33-41(39,40)17-18-4-1-2-5-18/h14,18-19H,1-13,16-17H2,(H,33,38)
InChIKeyPGYSQHSOZWLDQF-UHFFFAOYSA-N
MW597.66 g/mol
LogP3.45
Rot. Bonds10

About 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide

1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide (PubChem CID 25204295) has the molecular formula C27H34F3N5O5S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide
PubChem CID25204295
Molecular FormulaC27H34F3N5O5S
Molecular Weight597.66 g/mol
Exact Mass597.22
IUPAC Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide
SMILESN#Cc1cc(C(=O)CCC(F)(F)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)CC2CCCC2)CC1
InChIInChI=1S/C27H34F3N5O5S/c28-27(29,30)10-7-23(36)21-14-20(15-31)25(32-22(21)16-35-11-3-6-24(35)37)34-12-8-19(9-13-34)26(38)33-41(39,40)17-18-4-1-2-5-18/h14,18-19H,1-13,16-17H2,(H,33,38)
InChIKeyPGYSQHSOZWLDQF-UHFFFAOYSA-N
XLogP3.45
TPSA140.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide (CID 25204295) is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide is N#Cc1cc(C(=O)CCC(F)(F)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)CC2CCCC2)CC1.
What is the InChIKey of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide?
The InChIKey is PGYSQHSOZWLDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O5S/c28-27(29,30)10-7-23(36)21-14-20(15-31)25(32-22(21)16-35-11-3-6-24(35)37)34-12-8-19(9-13-34)26(38)33-41(39,40)17-18-4-1-2-5-18/h14,18-19H,1-13,16-17H2,(H,33,38).
What are the key properties of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide?
1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide has a molecular weight of 597.66 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-(cyclopentylmethylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 25204295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).